CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-657.371600
Energy at 298.15K	-657.383654
Nuclear repulsion energy	282.944885

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3007	35.10
2	A'	3105	2976	24.74
3	A'	3068	2940	23.14
4	A'	3052	2924	49.25
5	A'	3050	2923	19.01
6	A'	3035	2909	10.33
7	A'	1491	1429	10.09
8	A'	1481	1420	0.09
9	A'	1471	1410	1.96
10	A'	1471	1409	0.36
11	A'	1466	1405	0.51
12	A'	1404	1346	1.40
13	A'	1400	1342	3.84
14	A'	1362	1306	13.96
15	A'	1302	1248	11.78
16	A'	1234	1183	7.37
17	A'	1138	1090	0.92
18	A'	1092	1046	0.59
19	A'	1076	1031	6.45
20	A'	1038	995	1.27
21	A'	914	876	1.18
22	A'	753	722	47.65
23	A'	452	433	3.25
24	A'	345	330	0.71
25	A'	263	252	1.81
26	A'	119	114	1.28
27	A"	3174	3041	12.47
28	A"	3130	3000	61.00
29	A"	3118	2988	18.05
30	A"	3093	2964	15.30
31	A"	3068	2940	2.55
32	A"	1479	1418	7.68
33	A"	1324	1269	0.59
34	A"	1315	1260	0.14
35	A"	1278	1225	0.13
36	A"	1212	1162	0.07
37	A"	1098	1053	0.53
38	A"	965	924	0.03
39	A"	838	803	0.93
40	A"	755	723	0.06
41	A"	729	699	4.37
42	A"	246	236	0.00
43	A"	152	145	0.41
44	A"	99	95	0.24
45	A"	71	68	1.39

Unscaled Zero Point Vibrational Energy (zpe) 33432.4 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 32038.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ

A	B	C
0.50147	0.02631	0.02560

See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.492	0.112	0.000
Cl2	-2.435	1.651	0.000
C3	0.000	0.371	0.000
C4	0.799	-0.931	0.000
C5	2.306	-0.701	0.000
C6	3.109	-1.996	0.000
H7	4.188	-1.797	0.000
H8	-1.811	-0.437	0.892
H9	-1.811	-0.437	-0.892
H10	0.261	0.971	-0.882
H11	0.261	0.971	0.882
H12	0.524	-1.533	0.880
H13	0.524	-1.533	-0.880
H14	2.579	-0.099	0.879
H15	2.579	-0.099	-0.879
H16	2.882	-2.604	0.886
H17	2.882	-2.604	-0.886

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8053	1.5139	2.5165	3.8843	5.0604	5.9915	1.0947	1.0947	2.1421	2.1421	2.7464	2.7464	4.1701	4.1701	5.2238	5.2238
Cl2	1.8053		2.7511	4.1379	5.2929	6.6358	7.4664	2.3551	2.3551	2.9169	2.9169	4.4349	4.4349	5.3828	5.3828	6.8671	6.8671
C3	1.5139	2.7511		1.5269	2.5434	3.9070	4.7153	2.1738	2.1738	1.0986	1.0986	2.1616	2.1616	2.7650	2.7650	4.2352	4.2352
C4	2.5165	4.1379	1.5269		1.5253	2.5439	3.4980	2.8012	2.8012	2.1645	2.1645	1.1013	1.1013	2.1532	2.1532	2.8150	2.8150
C5	3.8843	5.2929	2.5434	1.5253		1.5231	2.1770	4.2208	4.2208	2.7854	2.7854	2.1552	2.1552	1.1002	1.1002	2.1763	2.1763
C6	5.0604	6.6358	3.9070	2.5439	1.5231		1.0970	5.2369	5.2369	4.2061	4.2061	2.7697	2.7697	2.1572	2.1572	1.0985	1.0985
H7	5.9915	7.4664	4.7153	3.4980	2.1770	1.0970		6.2147	6.2147	4.8845	4.8845	3.7773	3.7773	2.4989	2.4989	1.7725	1.7725
H8	1.0947	2.3551	2.1738	2.8012	4.2208	5.2369	6.2147		1.7834	3.0694	2.5052	2.5788	3.1289	4.4029	4.7456	5.1684	5.4657
H9	1.0947	2.3551	2.1738	2.8012	4.2208	5.2369	6.2147	1.7834		2.5052	3.0694	3.1289	2.5788	4.7456	4.4029	5.4657	5.1684
H10	2.1421	2.9169	1.0986	2.1645	2.7854	4.2061	4.8845	3.0694	2.5052		1.7637	3.0734	2.5181	3.1014	2.5530	4.7724	4.4327
H11	2.1421	2.9169	1.0986	2.1645	2.7854	4.2061	4.8845	2.5052	3.0694	1.7637		2.5181	3.0734	2.5530	3.1014	4.4327	4.7724
H12	2.7464	4.4349	2.1616	1.1013	2.1552	2.7697	3.7773	2.5788	3.1289	3.0734	2.5181		1.7604	2.5065	3.0623	2.5897	3.1349
H13	2.7464	4.4349	2.1616	1.1013	2.1552	2.7697	3.7773	3.1289	2.5788	2.5181	3.0734	1.7604		3.0623	2.5065	3.1349	2.5897
H14	4.1701	5.3828	2.7650	2.1532	1.1002	2.1572	2.4989	4.4029	4.7456	3.1014	2.5530	2.5065	3.0623		1.7581	2.5234	3.0797
H15	4.1701	5.3828	2.7650	2.1532	1.1002	2.1572	2.4989	4.7456	4.4029	2.5530	3.1014	3.0623	2.5065	1.7581		3.0797	2.5234
H16	5.2238	6.8671	4.2352	2.8150	2.1763	1.0985	1.7725	5.1684	5.4657	4.7724	4.4327	2.5897	3.1349	2.5234	3.0797		1.7728
H17	5.2238	6.8671	4.2352	2.8150	2.1763	1.0985	1.7725	5.4657	5.1684	4.4327	4.7724	3.1349	2.5897	3.0797	2.5234	1.7728

picture of Pentane, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	111.701	C1	C3	H10	109.127
C1	C3	H11	109.127	Cl2	C1	C3	111.659
Cl2	C1	H8	105.994	Cl2	C1	H9	105.994
C3	C1	H8	111.883	C3	C1	H9	111.883
C3	C4	C5	112.876	C3	C4	H12	109.604
C3	C4	H13	109.604	C4	C3	H10	109.987
C4	C3	H11	109.987	C4	C5	C6	113.126
C4	C5	H14	109.118	C4	C5	H15	109.118
C5	C4	H12	109.208	C5	C4	H13	109.208
C5	C6	H7	111.334	C5	C6	H16	111.192
C5	C6	H17	111.192	C6	C5	H14	109.579
C6	C5	H15	109.579	H7	C6	H16	107.674
H7	C6	H17	107.674	H8	C1	H9	109.090
H10	C3	H11	106.780	H12	C4	H13	106.116
H14	C5	H15	106.076	H16	C6	H17	107.591

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.187
2	Cl	-0.073
3	C	0.684
4	C	0.518
5	C	0.598
6	C	0.430
7	H	-0.126
8	H	-0.110
9	H	-0.110
10	H	-0.246
11	H	-0.246
12	H	-0.342
13	H	-0.342
14	H	-0.286
15	H	-0.286
16	H	-0.124
17	H	-0.124

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.615	-1.815	0.000	2.429
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.781	4.257	0.000
y	4.257	-49.629	0.000
z	0.000	0.000	-45.769

Traceless
	x	y	z
x	-3.082	4.257	0.000
y	4.257	-1.354	0.000
z	0.000	0.000	4.436

Polar
3z²-r²	8.872
x²-y²	-1.152
xy	4.257
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.537	-2.157	0.000
y	-2.157	12.094	0.000
z	0.000	0.000	9.738

<r²> (average value of r²) Å²

<r²>	403.886
(<r²>)^1/2	20.097

All results from a given calculation for C₅H₁₁Cl (Pentane, 1-chloro-)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H11Cl (Pentane, 1-chloro-)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₁Cl (Pentane, 1-chloro-)